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To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
A challenge for scalability of demand-responsive, elastic optical Dense Wavelength Division Multiplexing (DWDM) and Flexgrid networks is the computational complexity of allocating many optical routes on large networks. We demonstrate that…
We present a novel formulation of structural design optimization problems specifically tailored to be solved by quantum annealing (QA). Structural design optimization aims to find the best, i.e., material-efficient yet high-performance,…
As consequences of disruptions in railway traffic affect passenger experience/satisfaction, appropriate rerouting and/or rescheduling is necessary. These problems are known to be NP-hard, given the numerous restrictions of traffic nature.…
Quantum annealers are an alternative approach to quantum computing which make use of the adiabatic theorem to efficiently find the ground state of a physically realizable Hamiltonian. Such devices are currently commercially available and…
The Quadratic Unconstrained Binary Optimization (QUBO) problems are NP hard; thus, so far, there are no algorithms to solve them efficiently. There are exact methods like the Branch-and-Bound algorithm for smaller problems, and for larger…
Quantum annealing algorithms belong to the class of metaheuristic tools, applicable for solving binary optimization problems. Hardware implementations of quantum annealing, such as the quantum annealing machines produced by D-Wave Systems,…
The Quadratic Unconstrained Binary Optimization (QUBO) modeling and solution framework is a requirement for quantum and digital annealers. However optimality for QUBO problems of any practical size is extremely difficult to achieve. In…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Molecular docking is an essential tool for drug design. It helps the scientist to rapidly know if two molecules, respectively called ligand and receptor, can be combined together to obtain a stable complex. We propose a new multi-objective…
In this paper, we propose a quantum algorithm that supports a real-valued higher-order unconstrained binary optimization (HUBO) problem. This algorithm is based on the Grover adaptive search that originally supported HUBO with integer…
Machine learning has the potential to automate molecular design and drastically accelerate the discovery of new functional compounds. Towards this goal, generative models and reinforcement learning (RL) using string and graph…
Brief description on the state of the art of some local optimization methods: Quantum annealing Quantum annealing (also known as alloy, crystallization or tempering) is analogous to simulated annealing but in substitution of thermal…
Designing molecules with optimized properties remains a fundamental challenge due to the intricate relationship between molecular structure and properties. Traditional computational approaches that address the combinatorial number of…
In this note, we describe an experiment on portfolio optimization using the Quadratic Unconstrained Binary Optimization (QUBO) formulation. The dataset we use is taken from a real-world problem for which a classical solution is currently…
The D-Wave quantum annealers make it possible to obtain high quality solutions of NP-hard problems by mapping a problem in a QUBO (quadratic unconstrained binary optimization) or Ising form to the physical qubit connectivity structure on…
Data scarcity remains a central challenge in materials discovery, where finding meaningful descriptors and tuning models for generalization is critical but inherently a discrete optimization problem prone to multiple local minima…
Quantum annealers provide an effective framework for solving large-scale combinatorial optimization problems. This work presents a novel methodology for training Variational Quantum Algorithms (VQAs) by reformulating the parameter…
Combinatorial optimization problems play a central role in computer science with many real world applications. A number of relevant problems remain computationally difficult to solve as they lie in the NP-hard complexity class. We present a…
We present a method to formulate the unit commitment problem in energy production as quadratic unconstrained binary optimization (QUBO) problem, which can be solved by classical algorithms and quantum computers. We suggest a first approach…